CID 45792588

1,4-thiazepane-1,1-dione hydrochloride

Structural Information

Molecular Formula
C5H11NO2S
SMILES
C1CNCCS(=O)(=O)C1
InChI
InChI=1S/C5H11NO2S/c7-9(8)4-1-2-6-3-5-9/h6H,1-5H2
InChIKey
MFLNNERJBPIKMN-UHFFFAOYSA-N
Compound name
1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

541
Patents

149.05106 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.058336 126.1
[M+Na]+ 172.040278 130.3
[M-H]- 148.043784 127.5
[M+NH4]+ 167.084883 145.5
[M+K]+ 188.014218 132.6
[M+H-H2O]+ 132.048320 120.7
[M+HCOO]- 194.049261 139.4
[M+CH3COO]- 208.064911 168.9
[M+Na-2H]- 170.025726 129.9
[M]+ 149.05051142 119.4
[M]- 149.05160858 119.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe